5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid

• ChemBase ID: 666170
• Molecular Formular: C16H20N2O5S
• Molecular Mass: 352.4054
• Monoisotopic Mass: 352.10929275
• SMILES: N1(C(=O)c2sc(cc2)C(=O)O)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C16H20N2O5S/c1-23-7-6-18-11-3-2-10(14(18)19)8-17(9-11)15(20)12-4-5-13(24-12)16(21)22/h4-5,10-11H,2-3,6-9H2,1H3,(H,21,22)/t10-,11+/m0/s1
• InChIKey: DVMBEIFPYHXKLK-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid
• Synonyms: 5-{[(1S*,5R*)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}thiophene-2-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.43
• LOG S: -2.14
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -1.5046211
• LogD (pH = 7.4): -2.7427292
• Log P: 0.6848362
• Molar Refractivity: 87.4482 cm^3
• Polarizability: 33.222435 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.2930658
• H Acceptors: 5
• H Donor: 1